(2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate

C36H45N6O11P — CID 159682832

About (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate (PubChem CID 159682832) has the molecular formula C36H45N6O11P and a molecular weight of 768.76 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate
• PubChem CID: 159682832
• Molecular Formula: C36H45N6O11P
• Molecular Weight: 768.76 g/mol
• Exact Mass: 768.29
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate
• SMILES: CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CCCC(=O)ON4C(=O)CCC4=O)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O
• InChI: InChI=1S/C36H45N6O11P/c1-2-3-11-28-40-33-34(41(28)22-24-9-4-10-27(35(24)47)53-54(48,49)50)25-15-14-23(21-26(25)39-36(33)37)8-6-19-51-20-7-18-38-29(43)12-5-13-32(46)52-42-30(44)16-17-31(42)45/h4,9-10,14-15,21,47H,2-3,5-8,11-13,16-20,22H2,1H3,(H2,37,39)(H,38,43)(H2,48,49,50)
• InChIKey: VMKGMZUDDRPYJW-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 245.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.76
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate (CID 159682832) is (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate is CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CCCC(=O)ON4C(=O)CCC4=O)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate?

The InChIKey is VMKGMZUDDRPYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N6O11P/c1-2-3-11-28-40-33-34(41(28)22-24-9-4-10-27(35(24)47)53-54(48,49)50)25-15-14-23(21-26(25)39-36(33)37)8-6-19-51-20-7-18-38-29(43)12-5-13-32(46)52-42-30(44)16-17-31(42)45/h4,9-10,14-15,21,47H,2-3,5-8,11-13,16-20,22H2,1H3,(H2,37,39)(H,38,43)(H2,48,49,50).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate has a molecular weight of 768.76 g/mol, XLogP of 3.97, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate is sourced from PubChem (CID 159682832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).